input word = C00050117

Metabolite InformationStructural formula
Name Halishigamide B
Formula C43H60N4O13
Mw 840.41568803
CAS RN 185847-12-5
C_ID C00050117 ,
InChIKey MZLOSGDTQKLQHX-SPYIDIPINA-N
InChICode InChI=1S/C43H60N4O13/c1-26-13-9-10-17-38-44-32(24-58-38)43-45-31(23-59-43)41(53)46-42(54)40(57-8)29(4)33(50)15-11-14-30(49)21-39(52)60-37(26)22-36(56-7)27(2)18-19-34(51)28(3)35(55-6)16-12-20-47(5)25-48/h10-12,15,17,20,23-30,35-37,40,49H,9,13-14,16,18-19,21-22H2,1-8H3,(H,46,53,54)/b15-11+,17-10-,20-12+/t26-,27+,28+,29-,30-,35-,36-,37-,40+/m0/s1
SMILES [C@@H]1(C(=O)/C=C/C[C@@H](CC(=O)O[C@H]([C@H](CC/C=C\c2nc(c3nc(C(=O)NC(=O)[C@@H]1OC)co3)co2)C)C[C@@H]([C@H](C)CCC(=O)[C@@H](C)[C@@H](OC)C/C=C/N(C)C=O)OC)O)C
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Tyr Secologanin
Organism
Kingdom Family Species Reference
AnimaliaHalichondriidaeHalichondria sp. Ref.
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